丙脲 | 627-06-5

• 物质功能分类: 有机原料 - 烷基脲类及其衍生物和盐
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 丙脲
• 中文别名: 丙基脲；正丙基脲；N-丙基脲
• 英文名称: n-propylurea
• 英文别名: 1-propylurea；propylurea；N-n-propylurea
• CAS: 627-06-5
• 化学式: C₄H₁₀N₂O
• mdl: MFCD00014793
• 分子量: 102.136
• InChiKey: ZQZJKHIIQFPZCS-UHFFFAOYSA-N

物化性质

• 熔点：
  107 °C
• 沸点：
  191.46°C (rough estimate)
• 密度：
  1.0739 (rough estimate)
• 稳定性/保质期：

  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xn
• 安全说明：
  S24/25
• 危险类别码：
  R22
• RTECS号：
  YU151550
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319
• 储存条件：
  请将物品存放在密封容器中，并放置在阴凉、干燥处。务必远离氧化剂。

SDS

Name:	n-Propylurea 97% Material Safety Data Sheet
Synonym:
CAS:	627-06-5

Section 1 - Chemical Product MSDS Name:n-Propylurea 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
627-06-5	N-Propylurea	97%	210-981-9

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 627-06-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 107 - 109 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C4H10N2O
Molecular Weight: 102

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 627-06-5: YU1615500 LD50/LC50:
Not available.
Carcinogenicity:
N-Propylurea - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 627-06-5: No information available.
Canada
CAS# 627-06-5 is listed on Canada's NDSL List.
CAS# 627-06-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 627-06-5 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  丙脲 在 fluorine 作用下， 以 水 为溶剂， 生成 Difluoraminopropan
  参考文献：
  名称：

  Direct fluorination of ureas

  摘要：

  DOI：

  10.1021/ja00710a050
• 作为产物：
  描述：

  异氰酸丙酯 在 氨 作用下， 以 乙醇 为溶剂， 反应 0.5h， 以99%的产率得到丙脲
  参考文献：
  名称：

  Diazinane Compounds

  摘要：

  本发明涉及一般式（I）的新化合物，其中R1、R2、R3和R4如定义，具有正向别构GABAB受体（GBR）调节剂效应，以及制备这些化合物的方法和它们的使用，可选地与GABAB激动剂结合，用于抑制瞬时食管下括约肌松弛，治疗胃食管反流病，以及治疗功能性胃肠疾病和肠易激综合征（IBS）。

  公开号：

  US20090088439A1

文献信息

• Immunosuppressive effects of 8-substituted xanthine derivatives
  申请人：K.U. Leuven Research & Development

  公开号：US07253176B1

  公开（公告）日：2007-08-07

  The invention relates to a novel use of 8-substituted xanthine derivatives for the manufacture of a medicament for the treatment of auto-immuno disorders.

  这项发明涉及使用8-取代黄嘌呤衍生物制造治疗自身免疫性疾病药物的新方法。
• Catalytic hydration of cyanamides with phosphinous acid-based ruthenium(<scp>ii</scp>) and osmium(<scp>ii</scp>) complexes: scope and mechanistic insights
  作者：Rebeca González-Fernández、Daniel Álvarez、Pascale Crochet、Victorio Cadierno、M. Isabel Menéndez、Ramón López

  DOI：10.1039/d0cy00523a

  日期：——

  phosphinous acid-based complexes [MCl2(η6-p-cymene)(PMe2OH)] (M = Ru (1), Os (2)) as catalysts. The reactions proceeded cleanly under mild conditions (40–70 °C), in the absence of any additive, employing low metal loadings (1 mol%) and water as the sole solvent. In almost all the cases, the osmium complex 2 featured a superior reactivity in comparison to that of its ruthenium counterpart 1. In addition

  通过使用水合相应的氰胺R 1 R 2 NC N成功地完成了多种脲R 1 R 2 NC（O）NH 2的合成（R 1和R 2 =烷基，芳基或H； 26个实例）的三价膦酸基配合物[的MC1 2（η 6 - p -cymene）（PME 2 OH）]（M =茹（1），锇（2））作为催化剂。反应在温和的条件下（40-70°C）干净进行，没有任何添加剂，使用低金属负载量（1 mol％）和水作为唯一溶剂。在几乎所有情况下，complex配合物2的反应活性都比钌配合物1高。另外，对于两种催化剂，氰酰胺底物水合所观察到的反应速率明显快于涉及传统脂族和芳族腈的反应速率。计算研究使我们能够合理化所有这些趋势。因此，计算表明存在直接与碳原子相连的氮原子当与金属中心配位时，N键通过感应效应使腈碳电子减少，从而促进次膦酸配体的OH基团对该碳的分子内亲核攻击。另一方面，Os对Ru的较高反应性似乎与初始金属环上较低的环应
• Synthesis of paraxanthine analogs (1,7-disubstituted xanthines) and other xanthines unsubstituted at the 3-position: structure-activity relationships at adenosine receptors
  作者：Christa E. Mueller、Dan Shi、Malcolm Manning、John W. Daly

  DOI：10.1021/jm00074a015

  日期：1993.10

  paraxanthine analogs (1,7-disubstituted xanthines) and 1,8-disubstituted xanthines, were developed. Silylation of 1-substituted xanthines followed by alkylation at the 7-position provides a facile route to paraxanthine analogs. Regioselective alkylation of tris(trimethylsilyl)-6-aminouracil provides 3-substituted 6-aminouracils, which are converted to 1,8-disubstituted xanthines by standard procedures

  开发了用于制备各种3-未取代的黄嘌呤的合成方法，包括对黄嘌呤类似物（1,7-二取代的黄嘌呤）和1,8-二取代的黄嘌呤。1-取代的黄嘌呤的甲硅烷基化，然后在7-位的烷基化提供了一种简便的途径生产对黄嘌呤类似物。三（三甲基甲硅烷基）-6-氨基尿嘧啶的区域选择性烷基化提供了3-取代的6-氨基尿嘧啶，其通过标准方法转化为1,8-二取代的黄嘌呤。3-取代的5-环戊烷羧酰胺基和5-（苯甲酰基氨基）-6-氨基尿嘧啶的闭环需要剧烈的反应条件。在这些和其他具有1、3、7、8和9位取代基的黄嘌呤的结合测定中，确定了对大脑A1和A2腺苷受体的亲和力。为了在腺苷受体上具有高亲和力，必须在1位进行取代。1，3-二取代的黄嘌呤通常比1，7-二取代的黄嘌呤具有更高的亲和力。1,8-二取代的黄嘌呤对腺苷受体具有高亲和力。一些对A1受体具有高度选择性。
• In Situ Generation of Diimide from Hydrazine and Oxygen: Continuous-Flow Transfer Hydrogenation of Olefins
  作者：Bartholomäus Pieber、Sabrina Teixeira Martinez、David Cantillo、C. Oliver Kappe

  DOI：10.1002/anie.201303528

  日期：2013.9.23

  No catalyst required! A highly efficient, catalyst‐free process to generate diimide in situ from hydrazine monohydrate and molecular oxygen for the selective reduction of alkenes has been developed. The use of a gas–liquid segmented flow system allowed safe operating conditions and dramatically enhanced this atom‐economical reaction, resulting in short processing times.

  无需催化剂！已开发出一种高效，无催化剂的方法，该方法可从一水合肼和分子氧原位生成二酰亚胺，以选择性还原烯烃。气液分段流系统的使用允许安全的操作条件，并大大增强了这种原子经济反应，从而缩短了处理时间。
• Continuous Flow Reduction of Artemisinic Acid Utilizing Multi-Injection Strategies-Closing the Gap Towards a Fully Continuous Synthesis of Antimalarial Drugs
  作者：Bartholomäus Pieber、Toma Glasnov、C. Oliver Kappe

  DOI：10.1002/chem.201406439

  日期：2015.3.9

  One of the rare alternative reagents for the reduction of carbon–carbon double bonds is diimide (HNNH), which can be generated in situ from hydrazine hydrate (N2H4⋅H2O) and O2. Although this selective method is extremely clean and powerful, it is rarely used, as the rate‐determining oxidation of hydrazine in the absence of a catalyst is relatively slow using conventional batch protocols. A continuous

  一个用于碳-碳双键的还原稀土的替代试剂是二酰亚胺（HNNH），它可以在原位从水合肼生成（N 2 ħ 4 ⋅ ħ 2 O）和O 2。尽管这种选择性方法非常干净和有效，但很少使用，因为使用常规批处理方案在没有催化剂的情况下确定肼的氧化速率相对较慢。连续的高温/高压方法大大增强了初始氧化步骤，同时允许安全，可扩展地处理危险反应混合物。简单的烯烃可以在100–120°C和20 bar O 2下在10–20分钟内选择性还原压力。定期添加N 2 H 4 · H 2 O的多注入反应器平台的开发，即使在较低的反应温度下，也可以还原反应性较低的烯烃。该概念用于将青蒿酸高度选择性地还原为二氢青蒿酸，后者是抗疟疾药物青蒿素半合成的前体分子。的工业相关的减少通过使用四个连续液体进料（N的实现2 ħ 4 ⋅ ħ 2 O），并导致一种高度选择性还原在60℃下在大约40分钟的停留时间单位和20巴Ò 2 压力下，提供二

表征谱图